2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid

• ChemBase ID: 123756
• Molecular Formular: C11H12N2O3S2
• Molecular Mass: 284.35458
• Monoisotopic Mass: 284.02893425
• SMILES: c12c(c(=O)[nH]c(n1)CSCC(=O)O)c(c(s2)C)C
• Canonical SMILES: OC(=O)CSCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H12N2O3S2/c1-5-6(2)18-11-9(5)10(16)12-7(13-11)3-17-4-8(14)15/h3-4H2,1-2H3,(H,14,15)(H,12,13,16)
• InChIKey: OMVRDEHHKXIWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• IUPAC Traditional name: [({5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)sulfanyl]acetic acid
• Synonyms: 2-(((5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)methyl)thio)acetic acid

Database IDs

• PubChem SID: 162218109
• PubChem CID: 43235296

CALCULATED PROPERTIES

• Acid pKa: 3.7620819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.11605118
• LogD (pH = 7.4): -1.6374266
• Log P: 1.4479967
• Molar Refractivity: 72.4655 cm^3
• Polarizability: 26.428045 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true